data_27210 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PhoBN F20D assignment ; _BMRB_accession_number 27210 _BMRB_flat_file_name bmr27210.str _Entry_type original _Submission_date 2017-08-08 _Accession_date 2017-08-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kou Xinhui . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 205 "13C chemical shifts" 218 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-28 update BMRB 'update entry citation' 2018-02-02 original author 'original release' stop_ _Original_release_date 2017-08-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignment of the Escherichia coli protein mutation PhoBNF20D ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29299752 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kou Xinhui . . 2 Liu Xinghong . . 3 Liu Yixiang . . 4 Li Conggang . . 5 Liu Maili . . 6 Jiang Ling . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 12 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 133 _Page_last 137 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PhoBNF20D _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PhoBNF20D $PhoBNF20D stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PhoBNF20D _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PhoBNF20D _Molecular_mass . _Mol_thiol_state 'not persent' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MARRILVVEDEAPIREMVCD VLEQNGFQPVEAEDYDSAVN QLNEPWPDLILLDWMLPGGS GIQFIKHLKRESMTRDIPVV MLTARGEEEDRVRGLETGAD DYITKPFSPKELVARIKAVM RRISQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 ARG 4 4 ARG 5 5 ILE 6 6 LEU 7 7 VAL 8 8 VAL 9 9 GLU 10 10 ASP 11 11 GLU 12 12 ALA 13 13 PRO 14 14 ILE 15 15 ARG 16 16 GLU 17 17 MET 18 18 VAL 19 19 CYS 20 20 ASP 21 21 VAL 22 22 LEU 23 23 GLU 24 24 GLN 25 25 ASN 26 26 GLY 27 27 PHE 28 28 GLN 29 29 PRO 30 30 VAL 31 31 GLU 32 32 ALA 33 33 GLU 34 34 ASP 35 35 TYR 36 36 ASP 37 37 SER 38 38 ALA 39 39 VAL 40 40 ASN 41 41 GLN 42 42 LEU 43 43 ASN 44 44 GLU 45 45 PRO 46 46 TRP 47 47 PRO 48 48 ASP 49 49 LEU 50 50 ILE 51 51 LEU 52 52 LEU 53 53 ASP 54 54 TRP 55 55 MET 56 56 LEU 57 57 PRO 58 58 GLY 59 59 GLY 60 60 SER 61 61 GLY 62 62 ILE 63 63 GLN 64 64 PHE 65 65 ILE 66 66 LYS 67 67 HIS 68 68 LEU 69 69 LYS 70 70 ARG 71 71 GLU 72 72 SER 73 73 MET 74 74 THR 75 75 ARG 76 76 ASP 77 77 ILE 78 78 PRO 79 79 VAL 80 80 VAL 81 81 MET 82 82 LEU 83 83 THR 84 84 ALA 85 85 ARG 86 86 GLY 87 87 GLU 88 88 GLU 89 89 GLU 90 90 ASP 91 91 ARG 92 92 VAL 93 93 ARG 94 94 GLY 95 95 LEU 96 96 GLU 97 97 THR 98 98 GLY 99 99 ALA 100 100 ASP 101 101 ASP 102 102 TYR 103 103 ILE 104 104 THR 105 105 LYS 106 106 PRO 107 107 PHE 108 108 SER 109 109 PRO 110 110 LYS 111 111 GLU 112 112 LEU 113 113 VAL 114 114 ALA 115 115 ARG 116 116 ILE 117 117 LYS 118 118 ALA 119 119 VAL 120 120 MET 121 121 ARG 122 122 ARG 123 123 ILE 124 124 SER 125 125 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PhoBNF20D 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $PhoBNF20D 'recombinant technology' . Escherichia coli . PET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PhoBNF20D 0.6 mM '[U-98% 15N]' $PhoBNF20D 0.6 mM '[U-95% 13C]' 'soduim chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' HEPES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Uniform NMR System' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PhoBNF20D _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.77 0.023 1 2 1 1 MET HA H 4.42 0.023 1 3 1 1 MET CA C 54.62 0.224 1 4 1 1 MET CB C 30.68 0.224 1 5 1 1 MET N N 125.37 0.060 1 6 2 2 ALA H H 8.57 0.023 1 7 2 2 ALA HA H 4.42 0.023 1 8 2 2 ALA CA C 48.90 0.224 1 9 2 2 ALA CB C 18.04 0.224 1 10 2 2 ALA N N 122.17 0.060 1 11 3 3 ARG H H 8.34 0.023 1 12 3 3 ARG HA H 4.40 0.023 1 13 3 3 ARG CA C 52.85 0.224 1 14 3 3 ARG CB C 28.48 0.224 1 15 3 3 ARG N N 117.59 0.060 1 16 4 4 ARG H H 9.58 0.023 1 17 4 4 ARG HA H 5.07 0.023 1 18 4 4 ARG CA C 52.93 0.224 1 19 4 4 ARG CB C 29.36 0.224 1 20 4 4 ARG N N 125.10 0.060 1 21 5 5 ILE H H 8.27 0.023 1 22 5 5 ILE HA H 4.86 0.023 1 23 5 5 ILE CA C 54.93 0.224 1 24 5 5 ILE CB C 37.04 0.224 1 25 5 5 ILE N N 125.88 0.060 1 26 6 6 LEU H H 8.10 0.023 1 27 6 6 LEU HA H 4.84 0.023 1 28 6 6 LEU CA C 51.38 0.224 1 29 6 6 LEU CB C 40.85 0.224 1 30 6 6 LEU N N 128.96 0.060 1 31 7 7 VAL H H 9.30 0.023 1 32 7 7 VAL HA H 4.29 0.023 1 33 7 7 VAL CA C 58.83 0.224 1 34 7 7 VAL CB C 29.62 0.224 1 35 7 7 VAL N N 130.04 0.060 1 36 8 8 VAL H H 8.92 0.023 1 37 8 8 VAL HA H 4.46 0.023 1 38 8 8 VAL CA C 57.94 0.224 1 39 8 8 VAL CB C 27.51 0.224 1 40 8 8 VAL N N 127.30 0.060 1 41 9 9 GLU H H 7.71 0.023 1 42 9 9 GLU HA H 4.46 0.023 1 43 9 9 GLU CA C 52.04 0.224 1 44 9 9 GLU CB C 29.10 0.224 1 45 9 9 GLU N N 123.76 0.060 1 46 10 10 ASP H H 9.35 0.023 1 47 10 10 ASP HA H 4.42 0.023 1 48 10 10 ASP CA C 53.04 0.224 1 49 10 10 ASP CB C 38.08 0.224 1 50 10 10 ASP N N 127.81 0.060 1 51 12 12 ALA H H 6.58 0.023 1 52 12 12 ALA CA C 59.59 0.224 1 53 12 12 ALA N N 115.20 0.060 1 54 14 14 ILE HA H 3.83 0.023 1 55 15 15 ARG H H 8.16 0.023 1 56 15 15 ARG HA H 3.42 0.023 1 57 15 15 ARG CA C 58.23 0.224 1 58 15 15 ARG CB C 27.97 0.224 1 59 15 15 ARG N N 121.39 0.060 1 60 16 16 GLU H H 8.79 0.023 1 61 16 16 GLU HA H 3.83 0.023 1 62 16 16 GLU CA C 56.41 0.224 1 63 16 16 GLU CB C 26.59 0.224 1 64 16 16 GLU N N 117.27 0.060 1 65 17 17 MET H H 7.27 0.023 1 66 17 17 MET HA H 4.17 0.023 1 67 17 17 MET CA C 56.14 0.224 1 68 17 17 MET CB C 29.28 0.224 1 69 17 17 MET N N 119.40 0.060 1 70 18 18 VAL H H 8.59 0.023 1 71 18 18 VAL HA H 3.33 0.023 1 72 18 18 VAL CA C 63.71 0.224 1 73 18 18 VAL CB C 28.50 0.224 1 74 18 18 VAL N N 118.73 0.060 1 75 19 19 CYS H H 8.41 0.023 1 76 19 19 CYS HA H 3.75 0.023 1 77 19 19 CYS CA C 62.50 0.224 1 78 19 19 CYS CB C 23.60 0.224 1 79 19 19 CYS N N 116.81 0.060 1 80 20 20 ASP H H 8.00 0.023 1 81 20 20 ASP HA H 4.36 0.023 1 82 20 20 ASP CA C 54.56 0.224 1 83 20 20 ASP CB C 38.21 0.224 1 84 20 20 ASP N N 119.57 0.060 1 85 21 21 VAL H H 8.12 0.023 1 86 21 21 VAL HA H 3.59 0.023 1 87 21 21 VAL CA C 62.99 0.224 1 88 21 21 VAL CB C 28.83 0.224 1 89 21 21 VAL N N 118.38 0.060 1 90 22 22 LEU H H 8.56 0.023 1 91 22 22 LEU HA H 3.90 0.023 1 92 22 22 LEU CA C 55.62 0.224 1 93 22 22 LEU CB C 37.67 0.224 1 94 22 22 LEU N N 120.36 0.060 1 95 23 23 GLU H H 8.60 0.023 1 96 23 23 GLU HA H 4.44 0.023 1 97 23 23 GLU CA C 56.83 0.224 1 98 23 23 GLU CB C 26.39 0.224 1 99 23 23 GLU N N 122.16 0.060 1 100 24 24 GLN H H 8.25 0.023 1 101 24 24 GLN HA H 4.11 0.023 1 102 24 24 GLN CA C 55.09 0.224 1 103 24 24 GLN CB C 25.60 0.224 1 104 24 24 GLN N N 118.04 0.060 1 105 25 25 ASN H H 7.53 0.023 1 106 25 25 ASN HA H 4.73 0.023 1 107 25 25 ASN CA C 50.85 0.224 1 108 25 25 ASN CB C 38.00 0.224 1 109 25 25 ASN N N 115.25 0.060 1 110 26 26 GLY H H 7.65 0.023 1 111 26 26 GLY HA2 H 3.75 0.023 1 112 26 26 GLY HA3 H 3.75 0.023 1 113 26 26 GLY CA C 43.28 0.224 1 114 26 26 GLY N N 105.26 0.060 1 115 27 27 PHE H H 7.98 0.023 1 116 27 27 PHE CA C 53.62 0.224 1 117 27 27 PHE CB C 38.21 0.224 1 118 27 27 PHE N N 117.80 0.060 1 119 29 29 PRO HA H 5.09 0.023 1 120 29 29 PRO CA C 58.82 0.224 1 121 29 29 PRO CB C 30.15 0.224 1 122 30 30 VAL H H 8.89 0.023 1 123 30 30 VAL CA C 58.69 0.224 1 124 30 30 VAL CB C 31.34 0.224 1 125 30 30 VAL N N 123.71 0.060 1 126 31 31 GLU H H 8.12 0.023 1 127 31 31 GLU HA H 4.29 0.023 1 128 31 31 GLU CA C 52.35 0.224 1 129 31 31 GLU CB C 29.98 0.224 1 130 31 31 GLU N N 121.65 0.060 1 131 32 32 ALA H H 8.18 0.023 1 132 32 32 ALA HA H 4.21 0.023 1 133 32 32 ALA CA C 49.23 0.224 1 134 32 32 ALA CB C 16.23 0.224 1 135 32 32 ALA N N 125.76 0.060 1 136 33 33 GLU H H 8.49 0.023 1 137 33 33 GLU HA H 4.30 0.023 1 138 33 33 GLU CA C 52.65 0.224 1 139 33 33 GLU CB C 28.35 0.224 1 140 33 33 GLU N N 120.50 0.060 1 141 34 34 ASP H H 7.35 0.023 1 142 34 34 ASP HA H 4.23 0.023 1 143 34 34 ASP CA C 49.05 0.224 1 144 34 34 ASP CB C 39.01 0.224 1 145 34 34 ASP N N 113.42 0.060 1 146 35 35 TYR H H 8.51 0.023 1 147 35 35 TYR HA H 3.44 0.023 1 148 35 35 TYR CA C 59.59 0.224 1 149 35 35 TYR CB C 36.36 0.224 1 150 35 35 TYR N N 118.90 0.060 1 151 36 36 ASP H H 8.47 0.023 1 152 36 36 ASP HA H 4.12 0.023 1 153 36 36 ASP CA C 54.82 0.224 1 154 36 36 ASP CB C 37.62 0.224 1 155 36 36 ASP N N 117.88 0.060 1 156 37 37 SER H H 8.54 0.023 1 157 37 37 SER HA H 4.05 0.023 1 158 37 37 SER CA C 58.36 0.224 1 159 37 37 SER CB C 60.01 0.224 1 160 37 37 SER N N 114.79 0.060 1 161 38 38 ALA H H 7.72 0.023 1 162 38 38 ALA HA H 3.52 0.023 1 163 38 38 ALA CA C 52.60 0.224 1 164 38 38 ALA CB C 16.21 0.224 1 165 38 38 ALA N N 125.07 0.060 1 166 39 39 VAL H H 8.14 0.023 1 167 39 39 VAL HA H 3.43 0.023 1 168 39 39 VAL CA C 63.85 0.224 1 169 39 39 VAL CB C 28.53 0.224 1 170 39 39 VAL N N 116.77 0.060 1 171 40 40 ASN H H 7.74 0.023 1 172 40 40 ASN HA H 4.42 0.023 1 173 40 40 ASN CA C 52.16 0.224 1 174 40 40 ASN CB C 35.62 0.224 1 175 40 40 ASN N N 117.59 0.060 1 176 41 41 GLN H H 7.32 0.023 1 177 41 41 GLN HA H 4.41 0.023 1 178 41 41 GLN CA C 52.44 0.224 1 179 41 41 GLN CB C 26.31 0.224 1 180 41 41 GLN N N 115.27 0.060 1 181 42 42 LEU H H 7.34 0.023 1 182 42 42 LEU HA H 4.30 0.023 1 183 42 42 LEU CA C 49.84 0.224 1 184 42 42 LEU CB C 36.23 0.224 1 185 42 42 LEU N N 122.21 0.060 1 186 43 43 ASN H H 7.24 0.023 1 187 43 43 ASN HA H 3.60 0.023 1 188 43 43 ASN CA C 47.90 0.224 1 189 43 43 ASN CB C 38.74 0.224 1 190 43 43 ASN N N 121.04 0.060 1 191 44 44 GLU H H 7.53 0.023 1 192 44 44 GLU HA H 3.59 0.023 1 193 44 44 GLU CA C 51.64 0.224 1 194 44 44 GLU CB C 26.78 0.224 1 195 44 44 GLU N N 118.17 0.060 1 196 46 46 TRP H H 7.90 0.023 1 197 46 46 TRP CA C 55.67 0.224 1 198 46 46 TRP CB C 27.83 0.224 1 199 46 46 TRP N N 120.00 0.060 1 200 47 47 PRO CA C 60.01 0.224 1 201 47 47 PRO CB C 28.96 0.224 1 202 48 48 ASP H H 9.28 0.023 1 203 48 48 ASP HA H 4.49 0.023 1 204 48 48 ASP CA C 53.44 0.224 1 205 48 48 ASP CB C 40.39 0.224 1 206 48 48 ASP N N 119.97 0.060 1 207 49 49 LEU H H 7.44 0.023 1 208 49 49 LEU HA H 4.41 0.023 1 209 49 49 LEU CA C 52.38 0.224 1 210 49 49 LEU CB C 41.32 0.224 1 211 49 49 LEU N N 115.65 0.060 1 212 50 50 ILE H H 8.65 0.023 1 213 50 50 ILE HA H 4.90 0.023 1 214 50 50 ILE CA C 57.25 0.224 1 215 50 50 ILE CB C 38.17 0.224 1 216 50 50 ILE N N 125.20 0.060 1 217 51 51 LEU H H 9.30 0.023 1 218 51 51 LEU HA H 5.10 0.023 1 219 51 51 LEU CA C 50.21 0.224 1 220 51 51 LEU CB C 41.32 0.224 1 221 51 51 LEU N N 129.94 0.060 1 222 52 52 LEU H H 8.63 0.023 1 223 52 52 LEU HA H 4.96 0.023 1 224 52 52 LEU CA C 50.28 0.224 1 225 52 52 LEU CB C 44.81 0.224 1 226 52 52 LEU N N 125.37 0.060 1 227 53 53 ASP H H 8.09 0.023 1 228 53 53 ASP CA C 50.72 0.224 1 229 53 53 ASP CB C 37.68 0.224 1 230 53 53 ASP N N 126.58 0.060 1 231 54 54 TRP H H 8.40 0.023 1 232 54 54 TRP CA C 56.57 0.224 1 233 54 54 TRP CB C 27.77 0.224 1 234 54 54 TRP N N 125.88 0.060 1 235 55 55 MET H H 8.70 0.023 1 236 55 55 MET CA C 51.01 0.224 1 237 55 55 MET CB C 28.04 0.224 1 238 55 55 MET N N 118.07 0.060 1 239 56 56 LEU H H 7.24 0.023 1 240 56 56 LEU HA H 4.27 0.023 1 241 56 56 LEU CA C 50.71 0.224 1 242 56 56 LEU CB C 39.93 0.224 1 243 56 56 LEU N N 123.56 0.060 1 244 59 59 GLY H H 8.13 0.023 1 245 59 59 GLY CA C 43.02 0.224 1 246 59 59 GLY N N 107.99 0.060 1 247 60 60 SER H H 7.53 0.023 1 248 60 60 SER CA C 56.64 0.224 1 249 60 60 SER CB C 61.66 0.224 1 250 60 60 SER N N 114.34 0.060 1 251 61 61 GLY H H 8.93 0.023 1 252 61 61 GLY CA C 44.55 0.224 1 253 61 61 GLY N N 112.63 0.060 1 254 62 62 ILE H H 7.64 0.023 1 255 62 62 ILE HA H 3.91 0.023 1 256 62 62 ILE CA C 60.96 0.224 1 257 62 62 ILE CB C 34.58 0.224 1 258 62 62 ILE N N 120.46 0.060 1 259 63 63 GLN H H 7.53 0.023 1 260 63 63 GLN HA H 3.92 0.023 1 261 63 63 GLN CA C 55.92 0.224 1 262 63 63 GLN CB C 25.40 0.224 1 263 63 63 GLN N N 119.52 0.060 1 264 64 64 PHE H H 8.40 0.023 1 265 64 64 PHE HA H 3.19 0.023 1 266 64 64 PHE CA C 59.20 0.224 1 267 64 64 PHE CB C 36.03 0.224 1 268 64 64 PHE N N 120.59 0.060 1 269 65 65 ILE H H 8.09 0.023 1 270 65 65 ILE HA H 3.84 0.023 1 271 65 65 ILE CA C 62.85 0.224 1 272 65 65 ILE CB C 34.29 0.224 1 273 65 65 ILE N N 118.44 0.060 1 274 66 66 LYS H H 7.89 0.023 1 275 66 66 LYS HA H 3.86 0.023 1 276 66 66 LYS CA C 57.04 0.224 1 277 66 66 LYS CB C 29.16 0.224 1 278 66 66 LYS N N 119.05 0.060 1 279 67 67 HIS H H 7.84 0.023 1 280 67 67 HIS CA C 57.10 0.224 1 281 67 67 HIS CB C 27.77 0.224 1 282 67 67 HIS N N 120.09 0.060 1 283 69 69 LYS H H 7.63 0.023 1 284 69 69 LYS HA H 3.93 0.023 1 285 69 69 LYS CA C 52.33 0.224 1 286 69 69 LYS CB C 27.71 0.224 1 287 69 69 LYS N N 111.95 0.060 1 288 70 70 ARG H H 7.35 0.023 1 289 70 70 ARG HA H 3.96 0.023 1 290 70 70 ARG CA C 54.92 0.224 1 291 70 70 ARG CB C 27.99 0.224 1 292 70 70 ARG N N 118.29 0.060 1 293 71 71 GLU H H 6.59 0.023 1 294 71 71 GLU HA H 4.48 0.023 1 295 71 71 GLU CA C 51.36 0.224 1 296 71 71 GLU CB C 28.04 0.224 1 297 71 71 GLU N N 116.63 0.060 1 298 73 73 MET H H 8.51 0.023 1 299 73 73 MET HA H 4.04 0.023 1 300 73 73 MET CA C 54.00 0.224 1 301 73 73 MET CB C 27.97 0.224 1 302 73 73 MET N N 116.45 0.060 1 303 74 74 THR H H 7.04 0.023 1 304 74 74 THR HA H 4.16 0.023 1 305 74 74 THR CA C 57.63 0.224 1 306 74 74 THR CB C 66.36 0.224 1 307 74 74 THR N N 102.98 0.060 1 308 75 75 ARG HA H 3.75 0.023 1 309 75 75 ARG CA C 56.30 0.224 1 310 75 75 ARG CB C 27.11 0.224 1 311 75 75 ARG N N 123.40 0.060 1 312 76 76 ASP H H 8.21 0.023 1 313 76 76 ASP HA H 4.70 0.023 1 314 76 76 ASP CA C 50.48 0.224 1 315 76 76 ASP CB C 38.28 0.224 1 316 76 76 ASP N N 115.56 0.060 1 317 77 77 ILE H H 7.07 0.023 1 318 77 77 ILE CA C 57.57 0.224 1 319 77 77 ILE CB C 36.56 0.224 1 320 77 77 ILE N N 123.47 0.060 1 321 78 78 PRO CA C 60.02 0.224 1 322 78 78 PRO CB C 29.36 0.224 1 323 79 79 VAL H H 8.94 0.023 1 324 79 79 VAL HA H 4.83 0.023 1 325 79 79 VAL CA C 57.38 0.224 1 326 79 79 VAL CB C 32.37 0.224 1 327 79 79 VAL N N 121.43 0.060 1 328 80 80 VAL H H 9.11 0.023 1 329 80 80 VAL HA H 4.21 0.023 1 330 80 80 VAL CA C 56.94 0.224 1 331 80 80 VAL CB C 30.42 0.224 1 332 80 80 VAL N N 127.43 0.060 1 333 81 81 MET H H 8.25 0.023 1 334 81 81 MET HA H 5.39 0.023 1 335 81 81 MET CA C 50.79 0.224 1 336 81 81 MET CB C 32.97 0.224 1 337 81 81 MET N N 126.36 0.060 1 338 82 82 LEU H H 8.85 0.023 1 339 82 82 LEU HA H 5.36 0.023 1 340 82 82 LEU CA C 50.75 0.224 1 341 82 82 LEU CB C 40.79 0.224 1 342 82 82 LEU N N 125.11 0.060 1 343 83 83 THR H H 8.38 0.023 1 344 83 83 THR HA H 4.99 0.023 1 345 83 83 THR CA C 56.41 0.224 1 346 83 83 THR CB C 68.08 0.224 1 347 83 83 THR N N 113.16 0.060 1 348 84 84 ALA H H 8.75 0.023 1 349 84 84 ALA HA H 4.53 0.023 1 350 84 84 ALA CA C 49.58 0.224 1 351 84 84 ALA CB C 16.88 0.224 1 352 84 84 ALA N N 126.58 0.060 1 353 85 85 ARG H H 8.19 0.023 1 354 85 85 ARG HA H 4.16 0.023 1 355 85 85 ARG CA C 53.55 0.224 1 356 85 85 ARG CB C 28.27 0.224 1 357 85 85 ARG N N 119.12 0.060 1 358 86 86 GLY H H 9.19 0.023 1 359 86 86 GLY HA2 H 4.14 0.023 1 360 86 86 GLY HA3 H 4.14 0.023 1 361 86 86 GLY CA C 42.17 0.224 1 362 86 86 GLY N N 113.08 0.060 1 363 87 87 GLU H H 8.67 0.023 1 364 87 87 GLU HA H 3.85 0.023 1 365 87 87 GLU CA C 57.04 0.224 1 366 87 87 GLU CB C 26.72 0.224 1 367 87 87 GLU N N 125.40 0.060 1 368 88 88 GLU H H 7.23 0.023 1 369 88 88 GLU HA H 3.98 0.023 1 370 88 88 GLU CA C 56.31 0.224 1 371 88 88 GLU CB C 26.32 0.224 1 372 88 88 GLU N N 119.02 0.060 1 373 89 89 GLU H H 8.79 0.023 1 374 89 89 GLU CA C 56.77 0.224 1 375 89 89 GLU CB C 26.85 0.224 1 376 89 89 GLU N N 119.20 0.060 1 377 92 92 VAL H H 7.91 0.023 1 378 92 92 VAL HA H 3.84 0.023 1 379 92 92 VAL CA C 56.23 0.224 1 380 92 92 VAL CB C 29.49 0.224 1 381 92 92 VAL N N 114.61 0.060 1 382 93 93 ARG H H 7.64 0.023 1 383 93 93 ARG HA H 3.67 0.023 1 384 93 93 ARG CA C 55.49 0.224 1 385 93 93 ARG CB C 27.05 0.224 1 386 93 93 ARG N N 120.77 0.060 1 387 94 94 GLY H H 7.62 0.023 1 388 94 94 GLY HA2 H 3.64 0.023 1 389 94 94 GLY HA3 H 3.64 0.023 1 390 94 94 GLY CA C 42.38 0.224 1 391 94 94 GLY N N 106.00 0.060 1 392 95 95 LEU H H 7.34 0.023 1 393 95 95 LEU HA H 4.20 0.023 1 394 95 95 LEU CA C 52.29 0.224 1 395 95 95 LEU CB C 39.91 0.224 1 396 95 95 LEU N N 120.13 0.060 1 397 96 96 GLU H H 8.24 0.023 1 398 96 96 GLU HA H 4.13 0.023 1 399 96 96 GLU CA C 54.08 0.224 1 400 96 96 GLU CB C 25.26 0.224 1 401 96 96 GLU N N 119.00 0.060 1 402 97 97 THR H H 8.22 0.023 1 403 97 97 THR HA H 4.07 0.023 1 404 97 97 THR CA C 60.22 0.224 1 405 97 97 THR CB C 67.82 0.224 1 406 97 97 THR N N 111.34 0.060 1 407 98 98 GLY H H 8.30 0.023 1 408 98 98 GLY HA2 H 3.64 0.023 1 409 98 98 GLY HA3 H 4.04 0.023 1 410 98 98 GLY CA C 41.90 0.224 1 411 98 98 GLY N N 107.87 0.060 1 412 99 99 ALA H H 7.62 0.023 1 413 99 99 ALA HA H 4.00 0.023 1 414 99 99 ALA CA C 49.40 0.224 1 415 99 99 ALA CB C 16.28 0.224 1 416 99 99 ALA N N 121.88 0.060 1 417 100 100 ASP H H 8.93 0.023 1 418 100 100 ASP HA H 4.39 0.023 1 419 100 100 ASP CA C 54.11 0.224 1 420 100 100 ASP CB C 39.47 0.224 1 421 100 100 ASP N N 120.46 0.060 1 422 101 101 ASP H H 7.56 0.023 1 423 101 101 ASP HA H 4.49 0.023 1 424 101 101 ASP CA C 49.96 0.224 1 425 101 101 ASP CB C 41.16 0.224 1 426 101 101 ASP N N 113.02 0.060 1 427 102 102 TYR H H 9.21 0.023 1 428 102 102 TYR HA H 5.26 0.023 1 429 102 102 TYR CA C 53.66 0.224 1 430 102 102 TYR CB C 38.42 0.224 1 431 102 102 TYR N N 118.64 0.060 1 432 103 103 ILE H H 8.97 0.023 1 433 103 103 ILE HA H 4.24 0.023 1 434 103 103 ILE CA C 57.10 0.224 1 435 103 103 ILE CB C 38.41 0.224 1 436 103 103 ILE N N 122.47 0.060 1 437 104 104 THR H H 8.10 0.023 1 438 104 104 THR HA H 4.96 0.023 1 439 104 104 THR CA C 57.47 0.224 1 440 104 104 THR CB C 67.15 0.224 1 441 104 104 THR N N 118.91 0.060 1 442 105 105 LYS H H 8.56 0.023 1 443 105 105 LYS CA C 50.48 0.224 1 444 105 105 LYS CB C 30.35 0.224 1 445 105 105 LYS N N 121.28 0.060 1 446 106 106 PRO CA C 59.23 0.224 1 447 106 106 PRO CB C 31.54 0.224 1 448 107 107 PHE H H 7.55 0.023 1 449 107 107 PHE HA H 5.19 0.023 1 450 107 107 PHE CA C 51.23 0.224 1 451 107 107 PHE CB C 37.88 0.224 1 452 107 107 PHE N N 116.90 0.060 1 453 108 108 SER H H 8.86 0.023 1 454 108 108 SER CA C 51.70 0.224 1 455 108 108 SER CB C 61.12 0.224 1 456 108 108 SER N N 117.00 0.060 1 457 110 110 LYS H H 7.94 0.023 1 458 110 110 LYS CB C 27.77 0.224 1 459 110 110 LYS N N 118.62 0.060 1 460 111 111 GLU H H 7.82 0.023 1 461 111 111 GLU HA H 4.04 0.023 1 462 111 111 GLU CA C 55.98 0.224 1 463 111 111 GLU CB C 26.93 0.224 1 464 111 111 GLU N N 120.79 0.060 1 465 112 112 LEU H H 7.86 0.023 1 466 112 112 LEU HA H 3.58 0.023 1 467 112 112 LEU CA C 54.93 0.224 1 468 112 112 LEU CB C 38.41 0.224 1 469 112 112 LEU N N 119.13 0.060 1 470 113 113 VAL H H 7.67 0.023 1 471 113 113 VAL HA H 4.11 0.023 1 472 113 113 VAL CA C 64.35 0.224 1 473 113 113 VAL CB C 28.77 0.224 1 474 113 113 VAL N N 115.68 0.060 1 475 114 114 ALA H H 7.82 0.023 1 476 114 114 ALA CA C 52.49 0.224 1 477 114 114 ALA CB C 15.22 0.224 1 478 114 114 ALA N N 120.89 0.060 1 479 115 115 ARG H H 8.16 0.023 1 480 115 115 ARG HA H 3.99 0.023 1 481 115 115 ARG CA C 54.98 0.224 1 482 115 115 ARG CB C 26.19 0.224 1 483 115 115 ARG N N 117.85 0.060 1 484 116 116 ILE H H 7.86 0.023 1 485 116 116 ILE HA H 4.80 0.023 1 486 116 116 ILE CA C 62.52 0.224 1 487 116 116 ILE CB C 34.88 0.224 1 488 116 116 ILE N N 118.16 0.060 1 489 117 117 LYS H H 8.35 0.023 1 490 117 117 LYS HA H 3.83 0.023 1 491 117 117 LYS CA C 57.63 0.224 1 492 117 117 LYS CB C 29.36 0.224 1 493 117 117 LYS N N 118.31 0.060 1 494 118 118 ALA H H 7.70 0.023 1 495 118 118 ALA HA H 4.14 0.023 1 496 118 118 ALA CA C 52.02 0.224 1 497 118 118 ALA CB C 15.29 0.224 1 498 118 118 ALA N N 120.35 0.060 1 499 119 119 VAL H H 7.67 0.023 1 500 119 119 VAL HA H 3.63 0.023 1 501 119 119 VAL CA C 62.59 0.224 1 502 119 119 VAL CB C 28.77 0.224 1 503 119 119 VAL N N 117.73 0.060 1 504 120 120 MET H H 7.84 0.023 1 505 120 120 MET HA H 4.05 0.023 1 506 120 120 MET CA C 54.76 0.224 1 507 120 120 MET CB C 29.23 0.224 1 508 120 120 MET N N 116.87 0.060 1 509 121 121 ARG H H 7.82 0.023 1 510 121 121 ARG HA H 4.05 0.023 1 511 121 121 ARG CA C 54.93 0.224 1 512 121 121 ARG CB C 27.15 0.224 1 513 121 121 ARG N N 118.93 0.060 1 514 122 122 ARG H H 7.67 0.023 1 515 122 122 ARG HA H 4.11 0.023 1 516 122 122 ARG CA C 54.82 0.224 1 517 122 122 ARG CB C 27.51 0.224 1 518 122 122 ARG N N 118.56 0.060 1 519 123 123 ILE H H 7.67 0.023 1 520 123 123 ILE HA H 4.11 0.023 1 521 123 123 ILE CA C 58.53 0.224 1 522 123 123 ILE CB C 35.63 0.224 1 523 123 123 ILE N N 117.51 0.060 1 524 124 124 SER H H 7.97 0.023 1 525 124 124 SER HA H 3.79 0.023 1 526 124 124 SER CA C 55.56 0.224 1 527 124 124 SER CB C 61.13 0.224 1 528 124 124 SER N N 118.30 0.060 1 529 125 125 GLN H H 7.86 0.023 1 530 125 125 GLN CA C 54.61 0.224 1 531 125 125 GLN CB C 27.31 0.224 1 532 125 125 GLN N N 126.93 0.060 1 stop_ save_